3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

C24H26N4O2 — CID 110946606

IUPAC3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26N4O2/c1-25-24(28-12-11-19-7-2-3-8-21(19)17-28)27-15-18-6-4-9-20(14-18)23(29)26-16-22-10-5-13-30-22/h2-10,13-14H,11-12,15-17H2,1H3,(H,25,27)(H,26,29)
InChIKeyZBTWYDGCDUIZLE-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.34
Rot. Bonds5

About 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 110946606) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID110946606
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C24H26N4O2/c1-25-24(28-12-11-19-7-2-3-8-21(19)17-28)27-15-18-6-4-9-20(14-18)23(29)26-16-22-10-5-13-30-22/h2-10,13-14H,11-12,15-17H2,1H3,(H,25,27)(H,26,29)
InChIKeyZBTWYDGCDUIZLE-UHFFFAOYSA-N
XLogP3.34
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723923
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16645751
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(furan-2-ylmethyl)pyridine-4-carboxamide
CID 109085025
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946624
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946623
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110957426
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111158272

Frequently Asked Questions

What is the IUPAC name of 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 110946606) is 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is C/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is ZBTWYDGCDUIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-25-24(28-12-11-19-7-2-3-8-21(19)17-28)27-15-18-6-4-9-20(14-18)23(29)26-16-22-10-5-13-30-22/h2-10,13-14H,11-12,15-17H2,1H3,(H,25,27)(H,26,29).
What are the key properties of 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 402.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 110946606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).